Chemical Properties of 1-Propanone, 1-phenyl- (CAS 93-55-0)

InChI

InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

InChI Key

KRIOVPPHQSLHCZ-UHFFFAOYSA-N

Formula

C9H10O

SMILES

CCC(=O)c1ccccc1

Molecular Weight¹

134.18

CAS

93-55-0

Other Names

• 1-phenyl-1-propanone
• 1-phenylpropanone
• Ketone, ethyl phenyl
• NSC 16937
• Phenyl ethyl ketone
• USAF EK-1235
• ethyl phenyl ketone
• propionylbenzene
• propiophenone

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• EA : Electron affinity (eV).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• c_sound,fluid : Speed of sound in fluid (m/s).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Contents

1. Physical Properties
2. Temperature Dependent Properties
3. Datasets
4. Correlations
5. Similar Compounds
6. Mixtures
7. Sources

Physical Properties

Property	Value	Unit	Source
ω	0.4177		Relay (1.0) Calculated Property
PAff	867.40	kJ/mol	NIST
BasG	835.60	kJ/mol	NIST
ΔcH°liquid	-4803.70 ± 1.00	kJ/mol	NIST
EA	0.35 ± 0.00	eV	NIST
ΔfG°	8.39	kJ/mol	Joback Calculated Property
ΔfH°gas	-120.93	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	-167.20 ± 1.30	kJ/mol	NIST
ΔfusH°	14.71	kJ/mol	Joback Calculated Property
ΔvapH°	60.17	kJ/mol	Relay (1.0) Calculated Property
IE	[9.16; 9.27]	eV
IE	9.16	eV	NIST
IE	9.27 ± 0.05	eV	NIST
log10WS	-1.83		Aq. Solubility Prediction
logPoct/wat	2.279		Crippen Calculated Property
McVol	115.480	ml/mol	McGowan Calculated Property
Pc	3509.58	kPa	Joback Calculated Property
Inp	[1140.00; 1188.60]
Inp	1164.00		NIST
Inp	1164.00		NIST
Inp	1179.00		NIST
Inp	1165.30		NIST
Inp	1172.80		NIST
Inp	1188.60		NIST
Inp	1180.30		NIST
Inp	1183.00		NIST
Inp	1174.00		NIST
Inp	1176.00		NIST
Inp	1177.00		NIST
Inp	1178.00		NIST
Inp	1179.00		NIST
Inp	1181.00		NIST
Inp	1164.00		NIST
Inp	1164.00		NIST
Inp	1164.00		NIST
Inp	Outlier 1140.00		NIST
Inp	Outlier 1144.00		NIST
Inp	1179.00		NIST
Inp	1183.00		NIST
Ip	[1682.00; 1744.00]
Ip	1734.00		NIST
Ip	1682.00		NIST
Ip	1744.00		NIST
Ip	1696.00		NIST
Ip	1737.00		NIST
Ip	1712.00		NIST
Ip	1734.00		NIST
Tboil	[471.15; 490.90]	K
Tboil	490.70	K	NIST
Tboil	481.15 ± 10.00	K	NIST
Tboil	471.15 ± 10.00	K	NIST
Tboil	490.85 ± 1.00	K	NIST
Tboil	490.90 ± 0.50	K	NIST
Tboil	489.15 ± 2.00	K	NIST
Tc	700.54	K	Relay (1.0) Calculated Property
Tfus	[288.15; 291.76]	K
Tfus	291.45	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	291.55	K	Aq. Solubility Prediction
Tfus	291.76 ± 0.05	K	NIST
Tfus	288.15 ± 1.50	K	NIST
Vc	0.426	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[44.40; 52.10]	kJ/mol	[422.50; 505.50]
ΔvapH	44.40	kJ/mol	422.50	NIST
ΔvapH	52.10	kJ/mol	505.50	NIST
n0	[1.52450; 1.52450]		[298.15; 298.15]
n0	1.52450		298.15	Excess Molar Volumes of (propiophenone + benzene, or toluene, or ethylbenzene, or butylbenzene) at temperatures 298.15 K and 328.15 K
n0	1.52450		298.15	Excess molar volumes of (propiophenone + toluene) and estimated density of liquid propiophenone below its melting temperature
ρl	1009.20	kg/m3	298.15	Ultrasonic Studies of Binary Mixtures of Some Aromatic Ketones with N-Methyl-acetamide at 308.15 K
csound,fluid	1432.00	m/s	308.15	Ultrasonic studies on binary mixtures of some aromatic ketones with acetonitrile at T = 308.15 K

Datasets

1. Viscosity, Pa*s (1)
2. Mass density, kg/m3 (1)

Viscosity, Pa*s

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Viscosity, Pa*s - Liquid
308.15	101.30	0.0015
Reference

Mass density, kg/m3

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Mass density, kg/m3 - Liquid
298.15	100.00	1005.3
298.15	2130.00	1006.4
298.15	4150.00	1007.5
298.15	6180.00	1008.7
298.15	8210.00	1009.8
298.15	10230.00	1010.9
298.15	11250.00	1011.5
298.15	12260.00	1012.1
298.15	14290.00	1013.2
298.15	16310.00	1014.3
298.15	18340.00	1015.3
298.15	20370.00	1016.4
298.15	22390.00	1017.5
298.15	24420.00	1018.5
298.15	26450.00	1019.5
298.15	28470.00	1020.5
298.15	29490.00	1021.0
298.15	30500.00	1021.6
298.15	32530.00	1022.5
298.15	34550.00	1023.5
298.15	36580.00	1024.5
298.15	38600.00	1025.5
298.15	39620.00	1025.9
308.15	100.00	996.8
308.15	2130.00	998.0
308.15	4150.00	999.2
308.15	6180.00	1000.4
308.15	8210.00	1001.6
308.15	10230.00	1002.8
308.15	11250.00	1003.4
308.15	12260.00	1003.9
308.15	14290.00	1005.1
308.15	16310.00	1006.2
308.15	18340.00	1007.3
308.15	20370.00	1008.4
308.15	22390.00	1009.5
308.15	24420.00	1010.6
308.15	26450.00	1011.7
308.15	28470.00	1012.8
308.15	29490.00	1013.2
308.15	30500.00	1013.8
308.15	32530.00	1014.8
308.15	34550.00	1015.8
308.15	36580.00	1016.8
308.15	38600.00	1017.9
308.15	39620.00	1018.3
318.15	100.00	988.3
318.15	2130.00	989.6
318.15	4150.00	990.9
318.15	6180.00	992.1
318.15	8210.00	993.3
318.15	10230.00	994.6
318.15	11250.00	995.2
318.15	12260.00	995.8
318.15	14290.00	997.0
318.15	16310.00	998.1
318.15	18340.00	999.3
318.15	20370.00	1000.4
318.15	22390.00	1001.6
318.15	24420.00	1002.7
318.15	26450.00	1003.8
318.15	28470.00	1004.9
318.15	29490.00	1005.5
318.15	30500.00	1006.0
318.15	32530.00	1007.1
318.15	34550.00	1008.2
318.15	36580.00	1009.2
318.15	38600.00	1010.3
318.15	39620.00	1010.8
328.15	100.00	979.6
328.15	2130.00	981.1
328.15	4150.00	982.4
328.15	6180.00	983.7
328.15	8210.00	985.0
328.15	10230.00	986.2
328.15	11250.00	986.9
328.15	12260.00	987.5
328.15	14290.00	988.7
328.15	16310.00	990.0
328.15	18340.00	991.2
328.15	20370.00	992.3
328.15	22390.00	993.5
328.15	24420.00	994.7
328.15	26450.00	995.9
328.15	28470.00	997.1
328.15	29490.00	997.6
328.15	30500.00	998.2
328.15	32530.00	999.3
328.15	34550.00	1000.4
328.15	36580.00	1001.5
328.15	38600.00	1002.6
328.15	39620.00	1003.2
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[140.07; 354.14]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-3.18390e+01
Coefficient B			7.51920e-01
Coefficient C			-4.78300e-04
Coefficient D			1.12360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	140.07	J/mol×K	273.00	Calculated Property
Cp,gas	179.29	J/mol×K	353.78	Calculated Property
Cp,gas	213.81	J/mol×K	434.56	Calculated Property
Cp,gas	244.01	J/mol×K	515.33	Calculated Property
Cp,gas	270.23	J/mol×K	596.11	Calculated Property
Cp,gas	292.83	J/mol×K	676.89	Calculated Property
Cp,gas	312.16	J/mol×K	757.67	Calculated Property
Cp,gas	328.59	J/mol×K	838.44	Calculated Property
Cp,gas	342.47	J/mol×K	919.22	Calculated Property
Cp,gas	354.14	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0019806; 0.0002602]	Pa×s	[290.73; 493.17]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.11688e+01
Coefficient B			1.43749e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			290.73
Temperature range, max.			493.17
η	0.0019806	Pa×s	290.73	Calculated Property
η	0.0013886	Pa×s	313.22	Calculated Property
η	0.0010210	Pa×s	335.71	Calculated Property
η	0.0007803	Pa×s	358.21	Calculated Property
η	0.0006156	Pa×s	380.70	Calculated Property
η	0.0004987	Pa×s	403.19	Calculated Property
η	0.0004130	Pa×s	425.69	Calculated Property
η	0.0003487	Pa×s	448.18	Calculated Property
η	0.0002991	Pa×s	470.67	Calculated Property
η	0.0002602	Pa×s	493.17	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[364.52; 521.91]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.44716e+01
Coefficient B			-4.07036e+03
Coefficient C			-7.75510e+01
Temperature range, min.			364.52
Temperature range, max.			521.91
Pvap	1.33	kPa	364.52	Calculated Property
Pvap	3.01	kPa	382.01	Calculated Property
Pvap	6.22	kPa	399.50	Calculated Property
Pvap	11.94	kPa	416.98	Calculated Property
Pvap	21.49	kPa	434.47	Calculated Property
Pvap	36.60	kPa	451.96	Calculated Property
Pvap	59.46	kPa	469.45	Calculated Property
Pvap	92.66	kPa	486.93	Calculated Property
Pvap	139.24	kPa	504.42	Calculated Property
Pvap	202.65	kPa	521.91	Calculated Property
Pvap	[7.57; 67.88]	kPa	[405.36; 474.47]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.64952e+01
Coefficient B			-5.59697e+03
Coefficient C			-1.85950e+01
Reference			Dreisbach and Shrader, 1949
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			405.36
Temperature range, max.			474.47
Pvap	7.57	kPa	405.36	Calculated Property
Pvap	10.03	kPa	413.04	Calculated Property
Pvap	13.15	kPa	420.72	Calculated Property
Pvap	17.07	kPa	428.40	Calculated Property
Pvap	21.95	kPa	436.08	Calculated Property
Pvap	27.96	kPa	443.75	Calculated Property
Pvap	35.32	kPa	451.43	Calculated Property
Pvap	44.25	kPa	459.11	Calculated Property
Pvap	55.01	kPa	466.79	Calculated Property
Pvap	67.88	kPa	474.47	Calculated Property

Similar Compounds

Find more compounds similar to 1-Propanone, 1-phenyl-.

Mixtures

• Benzene + 1-Propanone, 1-phenyl-
• Toluene + 1-Propanone, 1-phenyl-
• Benzene, ethyl- + 1-Propanone, 1-phenyl-
• Benzene, n-butyl- + 1-Propanone, 1-phenyl-
• Acetonitrile + 1-Propanone, 1-phenyl-
• 1-Propanone, 1-phenyl- + Acetamide, N-methyl-

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• (P, Vm, T) Measurements of (toluene + propiophenone) at temperatures from 298.15 K to 328.15 K and at pressures up to 40 MPa
• Excess Molar Volumes of (propiophenone + benzene, or toluene, or ethylbenzene, or butylbenzene) at temperatures 298.15 K and 328.15 K
• Density and viscosity of binary liquid systems of N-methylacetamide with aromatic ketones at T = 308.15 K
• Excess molar volumes of (propiophenone + toluene) and estimated density of liquid propiophenone below its melting temperature
• Ultrasonic studies on binary mixtures of some aromatic ketones with acetonitrile at T = 308.15 K
• Partition Coefficients of Organic Solutes between Supercritical Carbon Dioxide and Water: Experimental Measurements and Empirical Correlations
• Ultrasonic Studies of Binary Mixtures of Some Aromatic Ketones with N-Methyl-acetamide at 308.15 K
• Henry s Law Constants of Some Aromatic Aldehydes and Ketones Measured by an Internal Standard Method
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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