Chemical Properties of Phenol, 3-propyl- (CAS 621-27-2)

InChI

InChI=1S/C9H12O/c1-2-4-8-5-3-6-9(10)7-8/h3,5-7,10H,2,4H2,1H3

InChI Key

MPWGZBWDLMDIHO-UHFFFAOYSA-N

Formula

C9H12O

SMILES

CCCc1cccc(O)c1

Molecular Weight¹

136.19

CAS

621-27-2

Other Names

• 1-Hydroxy-3-n-propylbenzene
• 3-Propylphenol
• 3-n-Propylphenol
• Phenol, m-propyl-
• m-Propylphenol

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : 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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• 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.

Physical Properties

Property	Value	Unit	Source
ω	0.5629		Relay (1.0) Calculated Property
ΔfG°	-17.31	kJ/mol	Joback Calculated Property
ΔfH°gas	-156.73	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.89	kJ/mol	Joback Calculated Property
ΔvapH°	70.76	kJ/mol	Relay (1.0) Calculated Property
IE	8.48	eV	Relay (1.0) Calculated Property
log10WS	-1.81		Relay (1.0) Calculated Property
logPoct/wat	2.345		Crippen Calculated Property
McVol	119.780	ml/mol	McGowan Calculated Property
Pc	3896.50	kPa	Joback Calculated Property
Inp	[1236.00; 1285.00]
Inp	1236.00		NIST
Inp	1285.00		NIST
Inp	1285.00		NIST
I	[2246.00; 2250.00]
I	2250.00		NIST
I	2246.00		NIST
I	2250.00		NIST
Tboil	[501.15; 504.15]	K
Tboil	501.15 ± 3.00	K	NIST
Tboil	501.15 ± 3.00	K	NIST
Tboil	504.15 ± 3.00	K	NIST
Tboil	501.15 ± 3.00	K	NIST
Tc	722.00	K	Relay (1.0) Calculated Property
Tfus	299.15 ± 2.00	K	NIST
Vc	0.419	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[53.00; 60.20]	kJ/mol	[449.00; 473.00]
ΔvapH	59.90	kJ/mol	449.00	NIST
ΔvapH	57.20	kJ/mol	449.00	NIST
ΔvapH	53.00	kJ/mol	449.00	NIST
ΔvapH	60.20	kJ/mol	473.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[156.04; 387.54]	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			-4.81180e+01
Coefficient B			9.34520e-01
Coefficient C			-7.53360e-04
Coefficient D			2.54500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	156.04	J/mol×K	273.00	Calculated Property
Cp,gas	199.47	J/mol×K	353.78	Calculated Property
Cp,gas	236.60	J/mol×K	434.56	Calculated Property
Cp,gas	268.23	J/mol×K	515.33	Calculated Property
Cp,gas	295.16	J/mol×K	596.11	Calculated Property
Cp,gas	318.20	J/mol×K	676.89	Calculated Property
Cp,gas	338.16	J/mol×K	757.67	Calculated Property
Cp,gas	355.83	J/mol×K	838.44	Calculated Property
Cp,gas	372.02	J/mol×K	919.22	Calculated Property
Cp,gas	387.54	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0132879; 0.0000745]	Pa×s	[299.15; 514.55]	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			-1.67029e+01
Coefficient B			3.70408e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			299.15
Temperature range, max.			514.55
η	0.0132879	Pa×s	299.15	Calculated Property
η	0.0053101	Pa×s	323.08	Calculated Property
η	0.0024082	Pa×s	347.02	Calculated Property
η	0.0012095	Pa×s	370.95	Calculated Property
η	0.0006603	Pa×s	394.88	Calculated Property
η	0.0003863	Pa×s	418.82	Calculated Property
η	0.0002395	Pa×s	442.75	Calculated Property
η	0.0001560	Pa×s	466.69	Calculated Property
η	0.0001059	Pa×s	490.62	Calculated Property
η	0.0000745	Pa×s	514.55	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[381.72; 529.66]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.55321e+01
Coefficient B			-4.58817e+03
Coefficient C			-8.07480e+01
Temperature range, min.			381.72
Temperature range, max.			529.66
Pvap	1.33	kPa	381.72	Calculated Property
Pvap	2.94	kPa	398.16	Calculated Property
Pvap	5.98	kPa	414.60	Calculated Property
Pvap	11.40	kPa	431.03	Calculated Property
Pvap	20.51	kPa	447.47	Calculated Property
Pvap	35.08	kPa	463.91	Calculated Property
Pvap	57.41	kPa	480.35	Calculated Property
Pvap	90.36	kPa	496.78	Calculated Property
Pvap	137.41	kPa	513.22	Calculated Property
Pvap	202.64	kPa	529.66	Calculated Property

Similar Compounds

Find more compounds similar to Phenol, 3-propyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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