Chemical Properties of Propane, 1-nitro- (CAS 108-03-2)

InChI

InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3

InChI Key

JSZOAYXJRCEYSX-UHFFFAOYSA-N

Formula

C3H7NO2

SMILES

CCC[N+](=O)[O-]

Molecular Weight¹

89.09

CAS

108-03-2

Other Names

• 1-NP
• 1-Nitropan
• 1-nitropropane
• N-Nitropropane
• NiPar S-10
• n-C3H7NO2

• ω : Acentric Factor.
• α_p : Isobaric thermal expansion coefficient (1/K).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• NFPA Safety : NFPA Safety Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3760		KDB
ΔcH°liquid	[-2014.00; -2000.00]	kJ/mol
ΔcH°liquid	-2014.00 ± 0.40	kJ/mol	NIST
ΔcH°liquid	-2012.10 ± 1.20	kJ/mol	NIST
ΔcH°liquid	-2013.40 ± 2.60	kJ/mol	NIST
ΔcH°liquid	-2000.00	kJ/mol	NIST
ΔfH°liquid	[-168.80; -167.00]	kJ/mol
ΔfH°liquid	-167.00 ± 0.40	kJ/mol	NIST
ΔfH°liquid	-168.80 ± 1.30	kJ/mol	NIST
ΔfH°liquid	-167.60 ± 2.60	kJ/mol	NIST
ΔfusH°	14.89	kJ/mol	Joback Calculated Property
ΔvapH°	[43.39; 43.90]	kJ/mol
ΔvapH°	43.90	kJ/mol	NIST
ΔvapH°	43.39 ± 0.42	kJ/mol	NIST
IE	[10.75; 10.95]	eV
IE	10.78 ± 0.03	eV	NIST
IE	10.95	eV	NIST
IE	10.75 ± 0.01	eV	NIST
IE	10.81 ± 0.03	eV	NIST
log10WS	[-0.80; -0.80]
log10WS	-0.80		Aq. Solubility Prediction
log10WS	-0.80		Estimated Solubility
logPoct/wat	0.673		Crippen Calculated Property
McVol	70.550	ml/mol	McGowan Calculated Property
NFPA Fire	2		KDB
NFPA Health	1		KDB
NFPA Safety	3		KDB
Pc	4000.00	kPa	KDB
Inp	[660.50; 725.00]
Inp	708.43		NIST
Inp	709.77		NIST
Inp	711.18		NIST
Inp	702.10		NIST
Inp	702.42		NIST
Inp	702.92		NIST
Inp	703.52		NIST
Inp	704.26		NIST
Inp	705.13		NIST
Inp	706.13		NIST
Inp	707.16		NIST
Inp	Outlier 660.50		NIST
Inp	709.97		NIST
Inp	667.00		NIST
Inp	678.00		NIST
Inp	724.00		NIST
Inp	683.00		NIST
Inp	710.00		NIST
Inp	Outlier 661.90		NIST
Inp	Outlier 665.00		NIST
Inp	724.00		NIST
Inp	Outlier 662.00		NIST
Inp	678.00		NIST
Inp	667.00		NIST
Inp	712.00		NIST
Inp	724.00		NIST
Inp	724.00		NIST
Inp	723.00		NIST
Inp	686.00		NIST
Inp	677.00		NIST
Inp	710.00		NIST
Inp	707.00		NIST
Inp	708.00		NIST
Inp	711.00		NIST
Inp	711.00		NIST
Inp	712.00		NIST
Inp	709.00		NIST
Inp	711.00		NIST
Inp	715.00		NIST
Inp	706.00		NIST
Inp	711.00		NIST
Inp	712.00		NIST
Inp	712.00		NIST
Inp	686.00		NIST
Inp	708.00		NIST
Inp	708.00		NIST
Inp	725.00		NIST
Inp	707.00		NIST
Inp	725.00		NIST
Inp	686.00		NIST
Inp	725.00		NIST
Inp	708.43		NIST
Inp	702.92		NIST
Inp	707.16		NIST
Inp	724.00		NIST
I	[1216.40; 1279.00]
I	1246.10		NIST
I	1248.40		NIST
I	1251.60		NIST
I	1227.20		NIST
I	1230.40		NIST
I	1233.80		NIST
I	1237.80		NIST
I	1241.40		NIST
I	1216.40		NIST
I	Outlier 1279.00		NIST
I	1218.00		NIST
I	1251.00		NIST
I	1220.00		NIST
I	1218.00		NIST
I	1220.00		NIST
Tboil	[322.30; 404.80]	K
Tboil	404.70	K	KDB
Tboil	404.80	K	NIST
Tboil	404.33 ± 0.06	K	NIST
Tboil	404.53 ± 0.07	K	NIST
Tboil	404.80 ± 0.60	K	NIST
Tboil	Outlier 322.30 ± 0.70	K	NIST
Tboil	404.15 ± 1.50	K	NIST
Tc	606.00	K	KDB
Tfus	[165.00; 169.16]	K
Tfus	165.00	K	KDB
Tfus	169.16 ± 0.06	K	NIST
Tfus	168.59 ± 0.05	K	NIST

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[40.60; 42.60]	kJ/mol	[349.00; 367.50]
ΔvapH	42.60	kJ/mol	349.00	NIST
ΔvapH	40.60	kJ/mol	367.50	NIST
ρl	996.10	kg/m3	298.15	Speed of sound as a function of temperature and pressure for propane derivatives

Datasets

Isobaric coefficient of expansion, 1/K

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Isobaric coefficient of expansion, 1/K - Liquid
278.15	5000.00	0.0010
278.15	10000.00	0.0010
278.15	15000.00	0.0010
278.15	20000.00	0.0010
278.15	25000.00	0.0010
278.15	30000.00	0.0009
278.15	35000.00	0.0009
278.15	40000.00	0.0009
278.15	45000.00	0.0009
278.15	50000.00	0.0009
278.15	55000.00	0.0009
288.15	5000.00	0.0011
288.15	10000.00	0.0010
288.15	15000.00	0.0010
288.15	20000.00	0.0010
288.15	25000.00	0.0010
288.15	30000.00	0.0010
288.15	35000.00	0.0009
288.15	40000.00	0.0009
288.15	45000.00	0.0009
288.15	50000.00	0.0009
288.15	55000.00	0.0009
298.15	5000.00	0.0011
298.15	10000.00	0.0010
298.15	15000.00	0.0010
298.15	20000.00	0.0010
298.15	25000.00	0.0010
298.15	30000.00	0.0010
298.15	35000.00	0.0009
298.15	40000.00	0.0009
298.15	45000.00	0.0009
298.15	50000.00	0.0009
298.15	55000.00	0.0009
308.15	5000.00	0.0011
308.15	10000.00	0.0011
308.15	15000.00	0.0010
308.15	20000.00	0.0010
308.15	25000.00	0.0010
308.15	30000.00	0.0010
308.15	35000.00	0.0009
308.15	40000.00	0.0009
308.15	45000.00	0.0009
308.15	50000.00	0.0009
308.15	55000.00	0.0009
318.15	5000.00	0.0011
318.15	10000.00	0.0011
318.15	15000.00	0.0011
318.15	20000.00	0.0010
318.15	25000.00	0.0010
318.15	30000.00	0.0010
318.15	35000.00	0.0010
318.15	40000.00	0.0009
318.15	45000.00	0.0009
318.15	50000.00	0.0009
318.15	55000.00	0.0009
328.15	5000.00	0.0012
328.15	10000.00	0.0011
328.15	15000.00	0.0011
328.15	20000.00	0.0010
328.15	25000.00	0.0010
328.15	30000.00	0.0010
328.15	35000.00	0.0010
328.15	40000.00	0.0009
328.15	45000.00	0.0009
328.15	50000.00	0.0009
328.15	55000.00	0.0009
338.15	5000.00	0.0012
338.15	10000.00	0.0011
338.15	15000.00	0.0011
338.15	20000.00	0.0011
338.15	25000.00	0.0010
338.15	30000.00	0.0010
338.15	35000.00	0.0010
338.15	40000.00	0.0009
338.15	45000.00	0.0009
338.15	50000.00	0.0009
338.15	55000.00	0.0009
348.15	5000.00	0.0012
348.15	10000.00	0.0012
348.15	15000.00	0.0011
348.15	20000.00	0.0011
348.15	25000.00	0.0010
348.15	30000.00	0.0010
348.15	35000.00	0.0010
348.15	40000.00	0.0009
348.15	45000.00	0.0009
348.15	50000.00	0.0009
348.15	55000.00	0.0009
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[96.29; 220.33]	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			5.65200e+00
Coefficient B			3.88180e-01
Coefficient C			-2.17800e-04
Coefficient D			4.43000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	96.29	J/mol×K	273.00	Calculated Property
Cp,gas	117.68	J/mol×K	353.78	Calculated Property
Cp,gas	136.84	J/mol×K	434.56	Calculated Property
Cp,gas	153.92	J/mol×K	515.33	Calculated Property
Cp,gas	169.04	J/mol×K	596.11	Calculated Property
Cp,gas	182.35	J/mol×K	676.89	Calculated Property
Cp,gas	194.00	J/mol×K	757.67	Calculated Property
Cp,gas	204.12	J/mol×K	838.44	Calculated Property
Cp,gas	212.85	J/mol×K	919.22	Calculated Property
Cp,gas	220.33	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[297.67; 430.22]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.52908e+01
Coefficient B			-3.95030e+03
Coefficient C			-3.43730e+01
Temperature range, min.			297.67
Temperature range, max.			430.22
Pvap	1.33	kPa	297.67	Calculated Property
Pvap	2.95	kPa	312.40	Calculated Property
Pvap	6.03	kPa	327.13	Calculated Property
Pvap	11.51	kPa	341.85	Calculated Property
Pvap	20.71	kPa	356.58	Calculated Property
Pvap	35.40	kPa	371.31	Calculated Property
Pvap	57.84	kPa	386.04	Calculated Property
Pvap	90.84	kPa	400.76	Calculated Property
Pvap	137.80	kPa	415.49	Calculated Property
Pvap	202.64	kPa	430.22	Calculated Property
Pvap	[7.78e-07; 4121.92]	kPa	[169.16; 605.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			6.95825e+01
Coefficient B			-7.26354e+03
Coefficient C			-7.96077e+00
Coefficient D			4.74813e-06
Coefficient E			0.00000e+00
Temperature range, min.			169.16
Temperature range, max.			605.00
Pvap	7.78e-07	kPa	169.16	Calculated Property
Pvap	1.62e-03	kPa	217.59	Calculated Property
Pvap	0.16	kPa	266.01	Calculated Property
Pvap	3.23	kPa	314.44	Calculated Property
Pvap	26.30	kPa	362.87	Calculated Property
Pvap	122.39	kPa	411.29	Calculated Property
Pvap	396.10	kPa	459.72	Calculated Property
Pvap	1004.92	kPa	508.15	Calculated Property
Pvap	2157.14	kPa	556.57	Calculated Property
Pvap	4121.92	kPa	605.00	Calculated Property
Pvap	[7.61; 101.35]	kPa	[331.80; 404.53]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.43629e+01
Coefficient B			-3.37644e+03
Coefficient C			-5.80290e+01
Reference			Dreisbach and Shrader, 1949
Temperature range, min.			331.80
Temperature range, max.			404.53
Pvap	7.61	kPa	331.80	Calculated Property
Pvap	10.84	kPa	339.88	Calculated Property
Pvap	15.14	kPa	347.96	Calculated Property
Pvap	20.76	kPa	356.04	Calculated Property
Pvap	28.00	kPa	364.12	Calculated Property
Pvap	37.19	kPa	372.21	Calculated Property
Pvap	48.69	kPa	380.29	Calculated Property
Pvap	62.92	kPa	388.37	Calculated Property
Pvap	80.31	kPa	396.45	Calculated Property
Pvap	101.35	kPa	404.53	Calculated Property

Similar Compounds

Find more compounds similar to Propane, 1-nitro-.

Mixtures

• Propane, 1-nitro- + Decane
• Propane, 1-nitro- + Dodecane
• Propane, 1-nitro- + Tridecane
• Propane, 1-nitro- + Tetradecane
• Propane, 1-nitro- + Carbon dioxide
• Propane, 1-nitro- + Cyclohexane
• Propane, 1-nitro- + Carbon Tetrachloride
• Propane, 1-nitro- + p-Xylene

Sources

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